[Wien] orbital moment

[Stefaan Cottenier]

>  What if one wish to obtain the orbital moment selfconsistently ie not
> just in the last iteration after scf run as you seem to suggest in the 
> step 
> 
> 3)  x lapwdm -c -so -up
> 
> in that case we need the case.indmc file from the begining.

This IS selfconsistent. The only thing that needs to be selfconsistently 
calculated is the density. With lapwdm, you calculate the orbital moment for a 
given (selfconsistent) density, just as with qtl and tetra you calculate the 
DOS that corresponds to a selfconsistent density in one single step.

> I remember(if correctly), in the wien mailing list the discussion about 
> obsolete nature of the line in wien2k_03 version,
> 
> 1 3   r-index, (l,s)-index
> 
> in case.indmc file ie one can put this line in case.indmc as
> 
> 0 0 r-index, (l,s)-index ie they are no longer effective.
> 
> but I am unable to retrieve the this discussion from the digest so far.

I don't remember this discussion, but it might refer to the fact that if you 
use -orb, then the orbital moment is reported (in every iteration) as :ORB in 
case.scf. But in your case -- no lda+u, just SO -- you have to use lapwdm.

Stefaan